methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate

C20H22N2O3 — CID 158379326

IUPACmethyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CN(C(=O)Nc1ccc(C)cc1)C2(C)C
InChIInChI=1S/C20H22N2O3/c1-13-8-10-14(11-9-13)21-19(24)22-12-16-15(18(23)25-4)6-5-7-17(16)20(22,2)3/h5-11H,12H2,1-4H3,(H,21,24)
InChIKeyHPJAGMXIYCCKRY-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.06
Rot. Bonds2

About methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate

methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate (PubChem CID 158379326) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate
PubChem CID158379326
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namemethyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CN(C(=O)Nc1ccc(C)cc1)C2(C)C
InChIInChI=1S/C20H22N2O3/c1-13-8-10-14(11-9-13)21-19(24)22-12-16-15(18(23)25-4)6-5-7-17(16)20(22,2)3/h5-11H,12H2,1-4H3,(H,21,24)
InChIKeyHPJAGMXIYCCKRY-UHFFFAOYSA-N
XLogP4.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate?
The IUPAC name of methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate (CID 158379326) is methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate.
What is the SMILES notation for methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate?
The canonical SMILES for methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate is COC(=O)c1cccc2c1CN(C(=O)Nc1ccc(C)cc1)C2(C)C.
What is the InChIKey of methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate?
The InChIKey is HPJAGMXIYCCKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-13-8-10-14(11-9-13)21-19(24)22-12-16-15(18(23)25-4)6-5-7-17(16)20(22,2)3/h5-11H,12H2,1-4H3,(H,21,24).
What are the key properties of methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate?
methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dimethyl-2-[(4-methylphenyl)carbamoyl]-3H-isoindole-4-carboxylate is sourced from PubChem (CID 158379326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).